ChemSpider 2D Image | (2R)-3-Butyn-2-ol | C4H6O

(2R)-3-Butyn-2-ol

  • Molecular FormulaC4H6O
  • Average mass70.090 Da
  • Monoisotopic mass70.041862 Da
  • ChemSpider ID553663

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-3-Butin-2-ol [German] [ACD/IUPAC Name]
(2R)-3-Butyn-2-ol [ACD/IUPAC Name]
(2R)-3-Butyn-2-ol [French] [ACD/IUPAC Name]
(2R)-But-3-yn-2-ol
(R)-(+)-3-Butyn-2-ol
(R)-But-3-yn-2-ol
3-Butyn-2-ol, (2R)- [ACD/Index Name]
42969-65-3 [RN]
MFCD00211237 [MDL number]
- -3-Butyn-2-ol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

464821_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02038978 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 104.0±0.0 °C at 760 mmHg
Vapour Pressure: 17.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±6.0 kJ/mol
Flash Point: 25.6±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.42
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.42
Polar Surface Area: 20 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 76.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -3 deg C
    BP  (exp database):  106.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.415e+005
       log Kow used: -0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9075e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.987E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -4.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8729
   Biowin2 (Non-Linear Model)     :   0.9582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2042  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6145
   Biowin6 (MITI Non-Linear Model):   0.8063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7234
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.77E+003 Pa (13.3 mm Hg)
  Log Koa (Koawin est  ): 4.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-009 
       Octanol/air (Koa) model:  7.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-008 
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  6.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0973 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.82E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      629.3  hours   (26.22 days)
    Half-Life from Model Lake :       6935  hours   (289 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.96            18.2         1000       
   Water     46.5            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 357 hr

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